scholarly journals Wiener Polarity Index Calculation of Square-Free Graphs and Its Implementation to Certain Complex Materials

2021 ◽  
Vol 2021 ◽  
pp. 1-13
Author(s):  
Lin Zhang ◽  
Tian-Le Sun ◽  
Micheal Arockiaraj ◽  
M. Arulperumjothi ◽  
S. Prabhu
Keyword(s):  
Quantitative Structure Activity Relationship ◽  
Complex Materials ◽  
Mathematical Technique ◽  
Polarity Index ◽  
Structure Activity ◽  
Physical Chemical ◽  
Chemical Descriptors ◽  
Set Up ◽  
Chemical Materials

Molecular topology is a portion of mathematical chemistry managing the logarithmic portrayal of chemical materials, permitting a tremendous yet straightforward characterization of the compounds. Concerning the traditional physical-chemical descriptors, it is conceivable to set up direct quantitative structure-activity relationship methods to associate with such descriptors termed topological indices. In this study, we have developed the mathematical technique to study the Wiener polarity index of chemical materials without squares. We have taken the cancer treatment drugs such as lenvatinib and cabozantinib to illustrate our approach. In addition, we explored the inherent property of silicate, Sierpiński, and octahedral-related complex materials that the edge set can be decomposed in such a way that any edge in the same part of the decomposition has an equal number of neighboring vertices and applied the technique to derive the formulae for these materials.

scholarly journals QUANTUM CHEMICAL STUDY FOR THE TOXICITY PREDICTION OF SULFONAMIDE ANTIBIOTICS WITH QUANTITATIVE STRUCTURE – ACTIVITY RELATIONSHIP

2020 ◽  
Vol 51 (1) ◽  
pp. 7-13
Author(s):  
S. Aydogdu ◽  
Arzu Hatipoglu
Keyword(s):  
Correlation Coefficient ◽  
Quantum Chemical ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Quantitative Structure ◽  
Quantum Chemical Descriptors ◽  
Structure Activity ◽  
Qsar Models ◽  
Chemical Descriptors

Sulfonamides are one of the most important classes of chemicals found in the aquatic environment as a pollutant due to excessive consumption. The DFT- B3LYP method with the basis set 6-311++G (d,p) was employed to calculate various quantum chemical descriptors of sulfonamide molecules. A quantitative structure activity relationship (QSAR) study was performed for the toxicity value LD50 of sulfonamides with their quantum chemical descriptors by multi linear regression. The QSAR models were validated by internally and externally. The best multilinear equation with correlation coefficient, R and the cross-validation leave-one-out correlation coefficient, Q2 values were 0.9528 ,0.8556 respectively The results show that the QSAR models have both favourable estimation stability and good prediction power.

Rapid, Refined, and Robust Method for Expression, Purification, and Characterization of Recombinant Human Amyloid-beta M1-42

2019 ◽  
Author(s):  
Priya Prakash ◽  
Travis Lantz ◽  
Krupal P. Jethava ◽  
Gaurav Chopra
Keyword(s):  
Amyloid Beta ◽  
Western Blots ◽  
Force Microscopy ◽  
E Coli ◽  
Atomic Force ◽  
Set Up ◽  
Short Time

Amyloid plaques found in the brains of Alzheimer’s disease (AD) patients primarily consists of amyloid beta 1-42 (Ab42). Commercially, Ab42 is synthetized using peptide synthesizers. We describe a robust methodology for expression of recombinant human Ab(M1-42) in Rosetta(DE3)pLysS and BL21(DE3)pLysS competent E. coli with refined and rapid analytical purification techniques. The peptide is isolated and purified from the transformed cells using an optimized set-up for reverse-phase HPLC protocol, using commonly available C18 columns, yielding high amounts of peptide (~15-20 mg per 1 L culture) in a short time. The recombinant Ab(M1-42) forms characteristic aggregates similar to synthetic Ab42 aggregates as verified by western blots and atomic force microscopy to warrant future biological use. Our rapid, refined, and robust technique to purify human Ab(M1-42) can be used to synthesize chemical probes for several downstream in vitro and in vivo assays to facilitate AD research.

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